Yes please, Dr Lorenzo. I've been struggling for weeks with keeping symmetry of structures in vc-relax. I'll appreciate your "tiny patch". Isaiah
On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto <[email protected] wrote: > > 2) If so, is there a way to do what I want? Keep the symmetry, and get a > > final structure that i still in the cubic form? > > > > > If you are still interested, I have written a tiny patch that conserves > the "ibrav representation" of the crystal during the vc-relax procedure, > it takes a few more iterations to optimize the structure, but it seems > to be stable. I'd like some feedback if anybody wants to test it. > > cheers > > > > -- > Lorenzo Paulatto - IMPMC - CNRS/SU - Paris > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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